GENERAL INFO

Title: 000217746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22F3NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1466.84670137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8670 -6.6610 6.5161 9.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2035 -159.2012 -158.0355 0.4707 0.0214 3.4897

JOB |

Energies

Energy Value Units
SCF Done: -1466.84671309 Eh
Zero-point correction 0.389740 Eh
Thermal correction to Energy 0.419328 Eh
Thermal correction to Enthalpy 0.420273 Eh
Thermal correction to Gibbs Free Energy 0.326457 Eh
Sum of electronic and zero-point Energies -1466.456973 Eh
Sum of electronic and thermal Energies -1466.427385 Eh
Sum of electronic and thermal Enthalpies -1466.426440 Eh
Sum of electronic and thermal Free Energies -1466.520256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0164 -8.2686 4.3834 9.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4530 -157.1709 -158.6079 -0.9876 -0.9157 4.0510

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